GENERAL INFO

Title: 000224780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H30N3O6P3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2113.01156482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9944 0.2590 -4.6812 5.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1993 -141.9921 -187.4743 3.8726 -12.1558 4.6965

JOB |

Energies

Energy Value Units
SCF Done: -2113.01146854 Eh
Zero-point correction 0.437237 Eh
Thermal correction to Energy 0.468980 Eh
Thermal correction to Enthalpy 0.469924 Eh
Thermal correction to Gibbs Free Energy 0.372939 Eh
Sum of electronic and zero-point Energies -2112.574231 Eh
Sum of electronic and thermal Energies -2112.542488 Eh
Sum of electronic and thermal Enthalpies -2112.541544 Eh
Sum of electronic and thermal Free Energies -2112.638529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6250 -0.6413 5.0156 5.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2389 -153.3820 -186.4299 5.0678 8.1641 7.1820

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